NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
456193 |
2kum   |
16839 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kum
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 88
_NOE_completeness_stats.Total_atom_count 1443
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 518
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 51.8
_NOE_completeness_stats.Constraint_unexpanded_count 2079
_NOE_completeness_stats.Constraint_count 19612
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1500
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 50
_NOE_completeness_stats.Constraint_intraresidue_count 822
_NOE_completeness_stats.Constraint_surplus_count 3887
_NOE_completeness_stats.Constraint_observed_count 14853
_NOE_completeness_stats.Constraint_expected_count 1163
_NOE_completeness_stats.Constraint_matched_count 603
_NOE_completeness_stats.Constraint_unmatched_count 14250
_NOE_completeness_stats.Constraint_exp_nonobs_count 560
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 726 378 257 68.0 1.0 >sigma
medium-range 1247 280 132 47.1 -0.3 .
long-range 12880 505 214 42.4 -0.7 .
intermolecular 0 0 0 . . "no multimer"
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 16 12 3 3 4 1 0 1 0 0 . 0 75.0 75.0
shell 2.00 2.50 114 92 13 24 26 9 9 6 0 0 . 5 80.7 80.0
shell 2.50 3.00 196 139 15 20 19 15 15 17 20 8 . 10 70.9 74.5
shell 3.00 3.50 335 164 2 25 36 25 15 16 9 15 . 21 49.0 61.6
shell 3.50 4.00 502 196 5 35 35 21 25 13 14 9 . 39 39.0 51.8
shell 4.00 4.50 840 283 16 26 39 36 28 34 32 12 . 60 33.7 44.2
shell 4.50 5.00 1174 306 15 24 39 24 31 28 35 20 . 90 26.1 37.5
shell 5.00 5.50 1491 322 11 27 31 26 59 37 26 18 . 87 21.6 32.4
shell 5.50 6.00 1753 293 17 24 32 28 32 25 41 23 . 71 16.7 28.1
shell 6.00 6.50 1854 269 15 24 25 32 24 36 25 17 . 71 14.5 25.1
shell 6.50 7.00 2085 289 22 34 28 29 30 30 27 22 . 67 13.9 22.8
shell 7.00 7.50 2279 323 22 29 35 33 32 38 34 26 . 74 14.2 21.3
shell 7.50 8.00 2447 323 17 34 41 26 35 36 38 16 . 80 13.2 20.0
shell 8.00 8.50 2639 334 13 30 32 33 43 35 33 19 . 96 12.7 18.9
shell 8.50 9.00 2813 355 17 41 41 32 43 45 36 23 . 77 12.6 18.0
sums . . 20538 3700 203 400 463 370 421 397 370 228 . 848 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 1 PHE 7 281 5 2 40.0 -1.1 >sigma
1 2 LEU 7 399 9 7 77.8 1.6 >sigma
1 3 LEU 7 580 26 16 61.5 0.4 .
1 4 PRO 5 267 18 10 55.6 -0.0 .
1 5 PRO 5 249 12 4 33.3 -1.6 >sigma
1 6 SER 4 165 5 4 80.0 1.7 >sigma
1 7 THR 4 305 15 9 60.0 0.3 .
1 8 ALA 3 333 16 12 75.0 1.4 >sigma
1 9 CYS 4 191 12 7 58.3 0.2 .
1 10 CYS 4 119 24 10 41.7 -1.0 >sigma
1 11 THR 4 304 9 5 55.6 -0.0 .
1 12 GLN 7 361 21 7 33.3 -1.6 >sigma
1 13 LEU 7 361 40 17 42.5 -1.0 .
1 14 TYR 6 293 33 18 54.5 -0.1 .
1 15 ARG 7 320 19 2 10.5 -3.3 >sigma
1 16 LYS 7 354 18 8 44.4 -0.8 .
1 17 PRO 5 344 14 9 64.3 0.6 .
1 18 LEU 7 474 59 25 42.4 -1.0 .
1 19 SER 4 246 23 13 56.5 0.0 .
1 20 ASP 4 163 17 12 70.6 1.1 >sigma
1 21 LYS 7 417 19 15 78.9 1.7 >sigma
1 22 LEU 7 547 54 21 38.9 -1.2 >sigma
1 23 LEU 7 373 53 28 52.8 -0.2 .
1 24 ARG 7 476 30 14 46.7 -0.7 .
1 25 LYS 7 491 37 18 48.6 -0.5 .
1 26 VAL 5 429 65 33 50.8 -0.4 .
1 27 ILE 6 535 34 22 64.7 0.6 .
1 28 GLN 7 343 23 13 56.5 0.0 .
1 29 VAL 5 293 34 15 44.1 -0.8 .
1 30 GLU 5 283 22 14 63.6 0.6 .
1 31 LEU 7 358 27 16 59.3 0.2 .
1 32 GLN 7 380 46 24 52.2 -0.3 .
1 33 GLU 5 412 24 15 62.5 0.5 .
1 34 ALA 3 185 23 16 69.6 1.0 .
1 35 ASP 4 226 12 10 83.3 2.0 >sigma
1 36 GLY 3 77 11 7 63.6 0.6 .
1 37 ASP 4 141 11 6 54.5 -0.1 .
1 38 CYS 4 133 17 9 52.9 -0.2 .
1 39 HIS 6 164 7 5 71.4 1.1 >sigma
1 40 LEU 7 438 26 13 50.0 -0.4 .
1 41 GLN 7 290 32 18 56.3 0.0 .
1 42 ALA 3 241 34 24 70.6 1.1 >sigma
1 43 PHE 7 336 58 35 60.3 0.3 .
1 44 VAL 5 404 45 25 55.6 -0.0 .
1 45 LEU 7 457 65 30 46.2 -0.7 .
1 46 HIS 6 198 28 14 50.0 -0.4 .
1 47 LEU 7 443 67 26 38.8 -1.2 >sigma
1 48 ALA 3 229 23 17 73.9 1.3 >sigma
1 49 GLN 7 420 27 12 44.4 -0.8 .
1 50 ARG 7 389 24 12 50.0 -0.4 .
1 51 SER 4 159 19 11 57.9 0.1 .
1 52 ILE 6 526 43 21 48.8 -0.5 .
1 53 CYS 4 114 25 14 56.0 0.0 .
1 54 ILE 6 487 66 34 51.5 -0.3 .
1 55 HIS 6 208 28 12 42.9 -0.9 .
1 56 PRO 5 321 37 21 56.8 0.1 .
1 57 GLN 7 236 10 6 60.0 0.3 .
1 58 ASN 6 310 27 16 59.3 0.2 .
1 59 PRO 5 257 15 10 66.7 0.8 .
1 60 SER 4 314 24 17 70.8 1.1 >sigma
1 61 LEU 7 348 63 25 39.7 -1.2 >sigma
1 62 SER 4 210 19 12 63.2 0.5 .
1 63 GLN 7 329 17 14 82.4 1.9 >sigma
1 64 TRP 10 481 80 26 32.5 -1.7 >sigma
1 65 PHE 7 349 43 26 60.5 0.3 .
1 66 GLU 5 415 19 12 63.2 0.5 .
1 67 HIS 6 221 30 8 26.7 -2.1 >sigma
1 68 GLN 7 451 45 19 42.2 -1.0 .
1 69 GLU 5 371 21 13 61.9 0.4 .
1 70 ARG 7 543 21 13 61.9 0.4 .
1 71 LYS 7 579 52 16 30.8 -1.8 >sigma
1 72 LEU 7 463 44 16 36.4 -1.4 >sigma
1 73 HIS 6 243 11 9 81.8 1.9 >sigma
1 74 GLY 3 115 8 5 62.5 0.5 .
1 75 THR 4 375 10 9 90.0 2.4 >sigma
1 76 LEU 7 607 20 9 45.0 -0.8 .
1 77 PRO 5 334 18 10 55.6 -0.0 .
1 78 LYS 7 473 5 3 60.0 0.3 .
1 79 LEU 7 430 18 10 55.6 -0.0 .
1 80 ASN 6 304 5 3 60.0 0.3 .
1 81 PHE 7 378 17 8 47.1 -0.6 .
1 82 GLY 3 95 11 8 72.7 1.2 >sigma
1 83 MET 6 456 15 10 66.7 0.8 .
1 84 LEU 7 563 26 14 53.8 -0.1 .
1 85 ARG 7 431 15 8 53.3 -0.2 .
1 86 LYS 7 481 8 5 62.5 0.5 .
1 87 MET 6 380 12 5 41.7 -1.0 >sigma
1 88 GLY 3 132 6 4 66.7 0.8 .
stop_
save_
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